Molecular Structure and Electronic Spectra of CoS under the Radiation Fields

• 作者: Limin Han Lingxuan Wang Qijun Wu Xun Gong
• 来源期刊: 计算机、材料和连续体(英文)
• 学科: 教育
• 关键词: COS DENSITY FUNCTIONAL theory molecular structure RADIATION field SPECTRA
• 年，卷（期）: 2018,（6）
• 页码范围: 393-403
• 页数: 11页
• 分类号: G63

摘要

We optimized the ground-state stable configuration of CoS molecule in different external radiation fields(0-0.04 atomic units(a.u.))at the basis set level of 6-311G++(d,p)using the B3LYP density functional theory.On this basis,the molecular structure,total energy,energy gap,and the intensities of infrared ray(IR)spectra,Raman spectra,and ultraviolet-visible(UV-Vis)absorption spectra of CoS molecule were computed using the same method.The results showed that the molecular structure changed greatly under the effect of the external radiation fields and had significant dependency on the radiation fields.The total energy of CoS molecule grew slightly at first and then significantly decreased in a monotonous manner.The bond length,dipole moment,and energy gap of the molecule all reduced at first and then increased,with the turning point all at F=0.025 a.u.of the radiation field.The absorption peak of IR spectra and Raman optical activity both had maximums at F=0.03 a.u.with significant red shift.In the external radiation field of F=0.030 a.u.,the absorption wavelength of the UV-Vis absorption spectra showed large blue shift,and a strong absorption peak was observed.